Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
Basic information
- CAS
17768-28-4- Standard SMILES
O=C(O)CC12CC3CC(C1)CC(CC(=O)O)(C3)C2- InChIKey
UTENGZNBNPABQE-UHFFFAOYSA-N- Molecular formula
- C14H20O4
- Average molar mass
- 252.31 g/mol
- Monoisotopic mass
- 252.13615911
Names & identifiers
- Preferred name
- Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
- IUPAC
- 2-[3-(carboxymethyl)-1-adamantyl]acetic acid
- English name
- 1,3-Adamantanediacetic acid
- Molecular formula
- C14H20O4
- Molecular weight
- 252.31
Names & synonyms
1,3-Adamantanediacetic acid17768-28-4DTXSID30170366EINECS 241-751-6Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)Tricyclo[3.3.1.13,7]dec-1,3-diyldi(acetic acid)RefChem:899311DTXCID2092857241-751-62,2'-(Adamantane-1,3-diyl)diacetic acid2-[3-(carboxymethyl)-1-adamantyl]acetic acidMFCD00191708
Show more names
H2ADASBB000916IDI1_019515AKOS BC-0491CBDivE_002524Oprea1_550195146226_ALDRICHChemDiv3_000197TIMTEC-BB SBB000916
2-[3-(carboxymethyl)adamantan-1-yl]acetic acidTricyclo[3.3.1.13,7]decane-1,3-diacetic acid1,3-adamantane diacetic acid2-[3-(carboxymethyl)adamantanyl]acetic acid2,2'-tricyclo[3.3.1.1~3,7~]decane-1,3-diyldiacetic acidBBL007221AKOS037621379CCG-251226
Database identifiers
- CAS
17768-28-4- PubChem CID
- 86624
- DTXSID
DTXSID30170366- EC Number
- 241-751-6
- Nikkaji
- J3.749.162D、J82.675H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 353
Physicochemical properties
- Melting point
- 234 · 234-237 °C (lit.)
- Boiling point
- 453.9 · 453.9±18.0 °C(Predicted)
- Density
- 1.304 · 1.304±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- very faint turbidity in hot Methanol
- form
- powder to crystal
- pka
- 4.42 · 4.42±0.10(Predicted)
- color
- White to Light yellow
- InChI
- InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)
- InChIKey
- UTENGZNBNPABQE-UHFFFAOYSA-N
- SMILES
- C12(CC(O)=O)CC3CC(CC(CC(O)=O)(C3)C1)C2
- CAS DataBase Reference
- 17768 · 17768-28-4(CAS DataBase Reference)
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29172090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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